1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile

C24H36FN3O — CID 143598669

IUPAC1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile
SMILESCC(=O)CC#N.Cc1ccc(F)cc1N1CCN(CCC2CCC(C)CC2)CC1
InChIInChI=1S/C20H31FN2.C4H5NO/c1-16-3-6-18(7-4-16)9-10-22-11-13-23(14-12-22)20-15-19(21)8-5-17(20)2;1-4(6)2-3-5/h5,8,15-16,18H,3-4,6-7,9-14H2,1-2H3;2H2,1H3
InChIKeyZYEOUSZPMSIINL-UHFFFAOYSA-N
MW401.57 g/mol
LogP4.96
Rot. Bonds5

About 1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile

1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile (PubChem CID 143598669) has the molecular formula C24H36FN3O and a molecular weight of 401.57 g/mol. Its IUPAC name is 1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile.

Molecular Properties

Compound Name1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile
PubChem CID143598669
Molecular FormulaC24H36FN3O
Molecular Weight401.57 g/mol
Exact Mass401.28
IUPAC Name1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile
SMILESCC(=O)CC#N.Cc1ccc(F)cc1N1CCN(CCC2CCC(C)CC2)CC1
InChIInChI=1S/C20H31FN2.C4H5NO/c1-16-3-6-18(7-4-16)9-10-22-11-13-23(14-12-22)20-15-19(21)8-5-17(20)2;1-4(6)2-3-5/h5,8,15-16,18H,3-4,6-7,9-14H2,1-2H3;2H2,1H3
InChIKeyZYEOUSZPMSIINL-UHFFFAOYSA-N
XLogP4.96
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.57
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile?
The IUPAC name of 1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile (CID 143598669) is 1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile.
What is the SMILES notation for 1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile?
The canonical SMILES for 1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile is CC(=O)CC#N.Cc1ccc(F)cc1N1CCN(CCC2CCC(C)CC2)CC1.
What is the InChIKey of 1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile?
The InChIKey is ZYEOUSZPMSIINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN2.C4H5NO/c1-16-3-6-18(7-4-16)9-10-22-11-13-23(14-12-22)20-15-19(21)8-5-17(20)2;1-4(6)2-3-5/h5,8,15-16,18H,3-4,6-7,9-14H2,1-2H3;2H2,1H3.
What are the key properties of 1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile?
1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile has a molecular weight of 401.57 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-methylphenyl)-4-[2-(4-methylcyclohexyl)ethyl]piperazine;3-oxobutanenitrile is sourced from PubChem (CID 143598669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).